Information card for entry 7126493

Structure parameters

• Common name: dDPP
• Chemical name: diketopyrrolopyrrole
• Formula: C54 H70 N8 O7.5 S2
• Calculated formula: C54 H70 N8 O7.5 S2
• SMILES: s1c(C2N(C(=O)C3=C(N(C(=O)C=23)CC(CC)C)c2sc(c3cc(nc(NC(=O)CCCC)c3)NC(=O)CCCC)cc2)CC(CC)C)ccc1c1cc(NC(=O)CCCC)nc(NC(=O)CCCC)c1.O.O
• Title of publication: Crystal structure and orientation of organic semiconductor thin films by microcrystal electron diffraction and grazing-incidence wide-angle X-ray scattering.
• Authors of publication: Levine, Andrew M.; Bu, Guanhong; Biswas, Sankarsan; Tsai, Esther H. R.; Braunschweig, Adam B.; Nannenga, Brent L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 30
• Pages of publication: 4204 - 4207
• a: 15.09 ± 0.003 Å
• b: 19.55 ± 0.004 Å
• c: 34.77 ± 0.007 Å
• α: 90 ± 0.03°
• β: 94.63 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 10224 ± 4 ų
• Cell temperature: 77 K
• Ambient diffraction temperature: 77 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2908
• Residual factor for significantly intense reflections: 0.235
• Weighted residual factors for significantly intense reflections: 0.5323
• Weighted residual factors for all reflections included in the refinement: 0.5555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.813
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No